REMARK Name = BDB012071 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.102 0.771 -1.181 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.541 -0.425 -0.309 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.075 -0.310 -0.274 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -2.715 -0.997 0.917 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -3.628 -1.950 0.464 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.367 -2.741 1.317 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.168 -2.554 2.684 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.255 -1.599 3.164 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -5.059 -3.509 3.807 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.660 -1.956 -0.919 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.237 -2.553 -1.494 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.518 -0.809 2.275 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -2.783 -1.023 -1.460 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.623 -0.840 -2.655 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.279 1.216 -0.288 0.00 0.00 +0.075 C ATOM 16 N LIG 1 -1.241 1.728 -1.204 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.912 2.644 -0.860 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 18 ATOM 18 C LIG 1 0.045 -1.779 -0.675 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.500 -2.631 0.345 0.00 0.00 +0.145 A ATOM 20 F LIG 1 0.403 -2.228 1.623 0.00 0.00 -0.204 F ATOM 21 C LIG 1 1.061 -3.876 0.058 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 1.629 -4.896 1.322 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 1.171 -4.300 -1.264 0.00 0.00 +0.023 A ATOM 24 C LIG 1 0.719 -3.475 -2.292 0.00 0.00 +0.002 A ATOM 25 C LIG 1 0.162 -2.225 -2.001 0.00 0.00 +0.007 A ENDBRANCH 2 18 BRANCH 1 28 ATOM 26 N LIG 1 2.279 0.641 -0.678 0.00 0.00 -0.281 N ATOM 27 H LIG 1 2.195 -0.255 -1.150 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 1.159 1.445 -0.590 0.00 0.00 +0.235 C ATOM 29 O LIG 1 1.111 2.567 -0.094 0.00 0.00 -0.274 OA BRANCH 26 31 ATOM 30 C LIG 1 4.519 -0.157 -0.351 0.00 0.00 +0.142 A ATOM 31 C LIG 1 3.572 0.876 -0.168 0.00 0.00 +0.076 A ATOM 32 C LIG 1 3.942 2.043 0.501 0.00 0.00 +0.028 A ATOM 33 C LIG 1 5.244 2.189 0.987 0.00 0.00 +0.017 A ATOM 34 C LIG 1 6.185 1.170 0.805 0.00 0.00 +0.062 A ATOM 35 C LIG 1 5.821 -0.005 0.134 0.00 0.00 +0.062 A BRANCH 30 37 ATOM 36 C LIG 1 4.945 -2.365 -1.157 0.00 0.00 +0.277 C ATOM 37 O LIG 1 4.049 -1.269 -1.015 0.00 0.00 -0.493 OA ENDBRANCH 30 37 BRANCH 34 38 ATOM 38 C LIG 1 7.551 1.376 1.345 0.00 0.00 +0.337 C ATOM 39 O LIG 1 7.938 2.352 1.959 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 O LIG 1 8.374 0.342 1.090 0.00 0.00 -0.477 OA ATOM 41 H LIG 1 9.219 0.614 1.506 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 34 38 ENDBRANCH 26 31 ENDBRANCH 1 28 BRANCH 15 42 ATOM 42 C LIG 1 -3.686 1.687 -0.705 0.00 0.00 +0.029 C BRANCH 42 43 ATOM 43 C LIG 1 -4.017 3.099 -0.241 0.00 0.00 +0.000 C ATOM 44 C LIG 1 -5.469 3.403 0.086 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -4.466 3.287 1.196 0.00 0.00 +0.010 C BRANCH 43 46 ATOM 46 C LIG 1 -3.197 4.197 -0.874 0.00 0.00 +0.220 C ATOM 47 F LIG 1 -2.018 4.293 -0.200 0.00 0.00 -0.248 F ENDBRANCH 43 46 ENDBRANCH 42 43 ENDBRANCH 15 42 TORSDOF 9